(4aS,5aR,12aR)-10-butoxy-7-[4-(dimethylamino)phenyl]-1,11,12a-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C31H34N2O7 — CID 58647435

About (4aS,5aR,12aR)-10-butoxy-7-[4-(dimethylamino)phenyl]-1,11,12a-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,5aR,12aR)-10-butoxy-7-[4-(dimethylamino)phenyl]-1,11,12a-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58647435) has the molecular formula C31H34N2O7 and a molecular weight of 546.62 g/mol. Its IUPAC name is (4aS,5aR,12aR)-10-butoxy-7-[4-(dimethylamino)phenyl]-1,11,12a-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aR)-10-butoxy-7-[4-(dimethylamino)phenyl]-1,11,12a-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 58647435
• Molecular Formula: C31H34N2O7
• Molecular Weight: 546.62 g/mol
• Exact Mass: 546.24
• IUPAC Name: (4aS,5aR,12aR)-10-butoxy-7-[4-(dimethylamino)phenyl]-1,11,12a-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CCCCOc1ccc(-c2ccc(N(C)C)cc2)c2c1C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3C[C@@H]1C2
• InChI: InChI=1S/C31H34N2O7/c1-4-5-12-40-23-11-10-20(16-6-8-19(9-7-16)33(2)3)21-14-17-13-18-15-22(34)26(30(32)38)29(37)31(18,39)28(36)24(17)27(35)25(21)23/h6-11,17-18,35,37,39H,4-5,12-15H2,1-3H3,(H2,32,38)/t17-,18+,31+/m1/s1
• InChIKey: WDJZOSIJVBHBMZ-QSDPREHASA-N
• XLogP: 3.63
• TPSA: 150.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.62
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-10-butoxy-7-[4-(dimethylamino)phenyl]-1,11,12a-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aS,5aR,12aR)-10-butoxy-7-[4-(dimethylamino)phenyl]-1,11,12a-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58647435) is (4aS,5aR,12aR)-10-butoxy-7-[4-(dimethylamino)phenyl]-1,11,12a-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4aS,5aR,12aR)-10-butoxy-7-[4-(dimethylamino)phenyl]-1,11,12a-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4aS,5aR,12aR)-10-butoxy-7-[4-(dimethylamino)phenyl]-1,11,12a-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCCCOc1ccc(-c2ccc(N(C)C)cc2)c2c1C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3C[C@@H]1C2.

What is the InChIKey of (4aS,5aR,12aR)-10-butoxy-7-[4-(dimethylamino)phenyl]-1,11,12a-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is WDJZOSIJVBHBMZ-QSDPREHASA-N. The full InChI is InChI=1S/C31H34N2O7/c1-4-5-12-40-23-11-10-20(16-6-8-19(9-7-16)33(2)3)21-14-17-13-18-15-22(34)26(30(32)38)29(37)31(18,39)28(36)24(17)27(35)25(21)23/h6-11,17-18,35,37,39H,4-5,12-15H2,1-3H3,(H2,32,38)/t17-,18+,31+/m1/s1.

What are the key properties of (4aS,5aR,12aR)-10-butoxy-7-[4-(dimethylamino)phenyl]-1,11,12a-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4aS,5aR,12aR)-10-butoxy-7-[4-(dimethylamino)phenyl]-1,11,12a-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 546.62 g/mol, XLogP of 3.63, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aR)-10-butoxy-7-[4-(dimethylamino)phenyl]-1,11,12a-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58647435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).